8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C22H29F3N4O4 — CID 155840163

About 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155840163) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 155840163
• Molecular Formula: C22H29F3N4O4
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.21
• IUPAC Name: 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CCc1cnc(N2CCC3(CC2)CC(N(C)Cc2ccco2)CO3)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4O2.C2HF3O2/c1-3-16-12-21-19(22-13-16)24-8-6-20(7-9-24)11-17(15-26-20)23(2)14-18-5-4-10-25-18;3-2(4,5)1(6)7/h4-5,10,12-13,17H,3,6-9,11,14-15H2,1-2H3;(H,6,7)
• InChIKey: PCLJSKWKNDSSBI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155840163) is 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)CC(N(C)Cc2ccco2)CO3)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is PCLJSKWKNDSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c1-3-16-12-21-19(22-13-16)24-8-6-20(7-9-24)11-17(15-26-20)23(2)14-18-5-4-10-25-18;3-2(4,5)1(6)7/h4-5,10,12-13,17H,3,6-9,11,14-15H2,1-2H3;(H,6,7).

What are the key properties of 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).